(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one

C28H26F5N3O2 — CID 147685307

IUPAC(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one
SMILESCC(N)c1cccc(-c2ccc(N3CCC[C@@H](CC(=O)Cc4ccc(C(F)(F)F)cn4)C3=O)c(F)c2F)c1
InChIInChI=1S/C28H26F5N3O2/c1-16(34)17-4-2-5-18(12-17)23-9-10-24(26(30)25(23)29)36-11-3-6-19(27(36)38)13-22(37)14-21-8-7-20(15-35-21)28(31,32)33/h2,4-5,7-10,12,15-16,19H,3,6,11,13-14,34H2,1H3/t16?,19-/m0/s1
InChIKeyGPXDVWAFJINERD-CVMIBEPCSA-N
MW531.53 g/mol
LogP6.01
Rot. Bonds7

About (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one

(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one (PubChem CID 147685307) has the molecular formula C28H26F5N3O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one
PubChem CID147685307
Molecular FormulaC28H26F5N3O2
Molecular Weight531.53 g/mol
Exact Mass531.19
IUPAC Name(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one
SMILESCC(N)c1cccc(-c2ccc(N3CCC[C@@H](CC(=O)Cc4ccc(C(F)(F)F)cn4)C3=O)c(F)c2F)c1
InChIInChI=1S/C28H26F5N3O2/c1-16(34)17-4-2-5-18(12-17)23-9-10-24(26(30)25(23)29)36-11-3-6-19(27(36)38)13-22(37)14-21-8-7-20(15-35-21)28(31,32)33/h2,4-5,7-10,12,15-16,19H,3,6,11,13-14,34H2,1H3/t16?,19-/m0/s1
InChIKeyGPXDVWAFJINERD-CVMIBEPCSA-N
XLogP6.01
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Kx2-361
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6-(3-Fluorophenyl)-N-[1-(2,2,2-Trifluoroethyl)piperidin-4-Yl]pyridine-3-Carboxamide
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(1R,2R)-2-Pcca
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(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
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2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(5-oxopyrrolidin-3-yl)pyridin-3-yl]-N,2-dimethylpropanamide
CID 52932923
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
4-fluoro-N-[(1R)-2,2,2-trifluoro-1-[4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]ethyl]benzamide
CID 145977793
2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-(5-pyrrolidin-3-yl-2-pyridinyl)prop-2-ynyl]acetamide
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5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10414428
(4R)-4-(3,4-Difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid [3-(3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-yl)-propyl]-amide
CID 10576280

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one?
The IUPAC name of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one (CID 147685307) is (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one is CC(N)c1cccc(-c2ccc(N3CCC[C@@H](CC(=O)Cc4ccc(C(F)(F)F)cn4)C3=O)c(F)c2F)c1.
What is the InChIKey of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one?
The InChIKey is GPXDVWAFJINERD-CVMIBEPCSA-N. The full InChI is InChI=1S/C28H26F5N3O2/c1-16(34)17-4-2-5-18(12-17)23-9-10-24(26(30)25(23)29)36-11-3-6-19(27(36)38)13-22(37)14-21-8-7-20(15-35-21)28(31,32)33/h2,4-5,7-10,12,15-16,19H,3,6,11,13-14,34H2,1H3/t16?,19-/m0/s1.
What are the key properties of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one?
(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one has a molecular weight of 531.53 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-2-one is sourced from PubChem (CID 147685307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).